N-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide

C30H33N7O2 — CID 172629254

IUPACN-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide
SMILESCCNC(=O)c1cnc(Nc2cccc(-c3ccccc3)c2)nc1Nc1cccc(OC2CCN(C)CC2)n1
InChIInChI=1S/C30H33N7O2/c1-3-31-29(38)25-20-32-30(33-23-12-7-11-22(19-23)21-9-5-4-6-10-21)36-28(25)35-26-13-8-14-27(34-26)39-24-15-17-37(2)18-16-24/h4-14,19-20,24H,3,15-18H2,1-2H3,(H,31,38)(H2,32,33,34,35,36)
InChIKeyPFOKRWUVYDJILG-UHFFFAOYSA-N
MW523.64 g/mol
LogP5.25
Rot. Bonds9

About N-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide

N-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide (PubChem CID 172629254) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide
PubChem CID172629254
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC NameN-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide
SMILESCCNC(=O)c1cnc(Nc2cccc(-c3ccccc3)c2)nc1Nc1cccc(OC2CCN(C)CC2)n1
InChIInChI=1S/C30H33N7O2/c1-3-31-29(38)25-20-32-30(33-23-12-7-11-22(19-23)21-9-5-4-6-10-21)36-28(25)35-26-13-8-14-27(34-26)39-24-15-17-37(2)18-16-24/h4-14,19-20,24H,3,15-18H2,1-2H3,(H,31,38)(H2,32,33,34,35,36)
InChIKeyPFOKRWUVYDJILG-UHFFFAOYSA-N
XLogP5.25
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen
CID 172628794
4-[(6-cyclopropyloxy-2-pyridinyl)amino]-N-ethyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557902
4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde
CID 172628760
4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine
CID 172628759
4-[3-(1-methylpiperidin-4-yl)oxyanilino]-2-[(1-methylpyrazol-4-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 172628955
2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide
CID 172628938
N-ethyl-4-[(6-propan-2-yloxy-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557620
2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 172629215
4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide
CID 142557195
4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554048
N-methyl-6-(1-methylpiperidin-4-yl)oxypyridin-2-amine
CID 45097725
4-[(6-tert-butyl-2-pyridinyl)amino]-2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-N-ethylpyrimidine-5-carboxamide
CID 142557337

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide (CID 172629254) is N-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide is CCNC(=O)c1cnc(Nc2cccc(-c3ccccc3)c2)nc1Nc1cccc(OC2CCN(C)CC2)n1.
What is the InChIKey of N-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide?
The InChIKey is PFOKRWUVYDJILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-3-31-29(38)25-20-32-30(33-23-12-7-11-22(19-23)21-9-5-4-6-10-21)36-28(25)35-26-13-8-14-27(34-26)39-24-15-17-37(2)18-16-24/h4-14,19-20,24H,3,15-18H2,1-2H3,(H,31,38)(H2,32,33,34,35,36).
What are the key properties of N-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide?
N-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 172629254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).